Fenamiphos_CONF649_octanol

Title:	Fenamiphos_CONF649_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383590
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF649_octanol
S	-4.856439	-0.592516	-0.082820
P	1.989230	0.097046	0.665770
O	0.774793	1.145756	0.426278
O	3.205567	1.120122	0.807477
O	1.893475	-0.751073	1.872981
N	2.034776	-0.756213	-0.740782
C	2.771065	-2.019793	-0.860964
C	4.279011	-1.810871	-0.903955
C	2.271054	-2.754517	-2.093098
C	-0.523561	0.702131	0.282001
C	-2.600461	0.000453	1.290018
C	-1.274389	0.395916	1.406031
C	3.598475	2.052878	-0.214161
C	-1.079066	0.612983	-0.979518
C	-3.169151	-0.090703	0.008271
C	-2.402385	0.217900	-1.111089
C	-3.399559	-0.317381	2.516153
C	3.223292	3.462275	0.171203
C	-5.224340	-0.518057	-1.842932
H	2.523203	-2.617148	0.018589
H	1.998860	-0.220506	-1.601061
H	4.563457	-1.180943	-1.749996
H	4.645864	-1.337023	0.007958
H	4.799835	-2.764343	-1.007318
H	2.498115	-2.196115	-3.004798
H	1.192690	-2.911151	-2.050088
H	2.750006	-3.730354	-2.176626
H	-0.829507	0.481466	2.390164
H	4.679867	1.955156	-0.314961
H	3.163066	1.789335	-1.181830
H	-0.495738	0.857403	-1.858174
H	-2.820244	0.155015	-2.106035
H	-2.800769	-0.192086	3.417021
H	-4.273771	0.331681	2.607416
H	-3.766081	-1.346708	2.504960
H	3.596108	4.152668	-0.586798
H	2.143500	3.593051	0.238014
H	3.668315	3.745883	1.125616
H	-6.271356	-0.802109	-1.942720
H	-4.626150	-1.222064	-2.419752
H	-5.105476	0.487637	-2.243714

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.762684
S1	C19	1.799692
P2	O5	1.478456
P2	O4	1.595695
P2	N6	1.645756
P2	O3	1.622346
O3	C10	1.379617
O4	C13	1.438108
N6	H21	1.014077
N6	C7	1.467378
C7	C8	1.522957
C7	H20	1.091734
C7	C9	1.519205
C8	H23	1.091191
C8	H22	1.092476
C8	H24	1.091353
C9	H27	1.090243
C9	H25	1.092962
C9	H26	1.090529
C10	C12	1.385985
C10	C14	1.381290
C11	C15	1.405202
C11	C17	1.497659
C11	C12	1.388639
C12	H28	1.083400
C13	C18	1.508532
C13	H29	1.090467
C13	H30	1.093352
C14	H31	1.082612
C14	C16	1.387290
C15	C16	1.391450
C16	H32	1.080962
C17	H33	1.088950
C17	H35	1.092693
C17	H34	1.092638
C18	H38	1.090588
C18	H37	1.089732
C18	H36	1.090963
C19	H39	1.089443
C19	H40	1.089118
C19	H41	1.089117

Solvation input


CPCM Dielectric	-0.03743222Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.85446603	Eh
Nuclear Repulsion	1820.04073197	Eh
Electronic Energy	-3348.89519800	Eh
One Electron Energy	-5716.19765445	Eh
Two Electron Energy	2367.30245645	Eh
Potential Energy	-3052.55002721	Eh
Kinetic Energy	1523.69556118	Eh
Virial Ratio	2.00338578
Dispersion correction	-0.018889291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.17533	-8.97958	0.19575
y	-2.43850	3.15627	0.71777
z	-12.87130	9.49622	-3.37508
μ [Debye]			8.78472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85446603	Eh
Final Single Point Energy	-1528.87335532
CPCM Dielectric	-0.03743222	Eh
Nuclear Repulsion	1820.04073197	Eh
Dispersion correction	-0.018889291	Eh

Report data

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